ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35497720

Analogs

35497722

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1R)-1-cyclopropyl-1-(2,5-dimeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	6.87	-36.29	2	1	1	17	196.339	3	↓ MOL2 SDF SMILES Flexibase

35497722

Analogs

35497720

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1S)-1-cyclopropyl-1-(2,5-dimeth…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	6.93	-36.47	2	1	1	17	196.339	3	↓ MOL2 SDF SMILES Flexibase

35497845

Analogs

35497847
35497849
35497851

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]methanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.53	-34.77	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

35497847

Analogs

35497849
35497851
35497845

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.14	-36.16	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

35497849

Analogs

35497851
35497845
35497847

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8	-37.39	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

35497851

Analogs

35497845
35497847
35497849

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.6	-36.91	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

35502231

Analogs

35502232
35502395
35502397
35502205
35502206

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-1-(2,5-dichloro-3-thienyl)-N-methyl-methanamine (1R)-1-cyclopropyl-1-(2,5-dichlo…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	6.14	-38.29	2	1	1	17	237.175	3	↓ MOL2 SDF SMILES Flexibase

35502232

Analogs

35502395
35502397
35502205
35502206
35502207

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-1-(2,5-dichloro-3-thienyl)-N-methyl-methanamine (1S)-1-cyclopropyl-1-(2,5-dichlo…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	6.35	-33.97	2	1	1	17	237.175	3	↓ MOL2 SDF SMILES Flexibase

35502351

Analogs

35502354
35502357
35502360

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichloro-3-thienyl)-N-methyl-1-[(1S,2R)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dichloro-3-thienyl)-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	7.07	-36.37	2	1	1	17	251.202	3	↓ MOL2 SDF SMILES Flexibase

35502354

Analogs

35502357
35502360
35502351

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichloro-3-thienyl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dichloro-3-thienyl)-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	7.01	-38.18	2	1	1	17	251.202	3	↓ MOL2 SDF SMILES Flexibase

35502357

Analogs

35502360
35502351
35502354

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichloro-3-thienyl)-N-methyl-1-[(1R,2R)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dichloro-3-thienyl)-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	7.19	-37.22	2	1	1	17	251.202	3	↓ MOL2 SDF SMILES Flexibase

35502360

Analogs

35502351
35502354
35502357

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichloro-3-thienyl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dichloro-3-thienyl)-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	6.91	-36.73	2	1	1	17	251.202	3	↓ MOL2 SDF SMILES Flexibase

35502951

Analogs

35502954

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-1-(2,5-dibromo-3-thienyl)-N-methyl-methanamine (1R)-1-cyclopropyl-1-(2,5-dibrom…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	6.4	-38.08	2	1	1	17	326.077	3	↓ MOL2 SDF SMILES Flexibase

35502954

Analogs

35502951

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-1-(2,5-dibromo-3-thienyl)-N-methyl-methanamine (1S)-1-cyclopropyl-1-(2,5-dibrom…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	6.55	-33.65	2	1	1	17	326.077	3	↓ MOL2 SDF SMILES Flexibase

35503131

Analogs

35503134
35503137
35503139

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dibromo-3-thienyl)-N-methyl-1-[(1S,2R)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dibromo-3-thienyl)-N…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	7.28	-36.34	2	1	1	17	340.104	3	↓ MOL2 SDF SMILES Flexibase

35503134

Analogs

35503137
35503139
35503131

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dibromo-3-thienyl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dibromo-3-thienyl)-N…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	7.19	-38.03	2	1	1	17	340.104	3	↓ MOL2 SDF SMILES Flexibase

35503137

Analogs

35503139
35503131
35503134

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dibromo-3-thienyl)-N-methyl-1-[(1R,2R)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dibromo-3-thienyl)-N…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	7.39	-37.07	2	1	1	17	340.104	3	↓ MOL2 SDF SMILES Flexibase

35503139

Analogs

35503131
35503134
35503137

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dibromo-3-thienyl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]methanamine (1S)-1-(2,5-dibromo-3-thienyl)-N…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	7.08	-36.66	2	1	1	17	340.104	3	↓ MOL2 SDF SMILES Flexibase

37379276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dichloro-3-thienyl)-[(1S,2R)-2-methylcyclopropyl]methanamine (S)-(2,5-dichloro-3-thienyl)-[(1…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	5.6	-41.19	3	1	1	28	237.175	2	↓ MOL2 SDF SMILES Flexibase

37379278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dichloro-3-thienyl)-[(1S,2S)-2-methylcyclopropyl]methanamine (S)-(2,5-dichloro-3-thienyl)-[(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	5.65	-43.12	3	1	1	28	237.175	2	↓ MOL2 SDF SMILES Flexibase

37379281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dichloro-3-thienyl)-[(1R,2R)-2-methylcyclopropyl]methanamine (S)-(2,5-dichloro-3-thienyl)-[(1…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	5.85	-44.21	3	1	1	28	237.175	2	↓ MOL2 SDF SMILES Flexibase

37379284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dichloro-3-thienyl)-[(1R,2S)-2-methylcyclopropyl]methanamine (S)-(2,5-dichloro-3-thienyl)-[(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	5.86	-41.6	3	1	1	28	237.175	2	↓ MOL2 SDF SMILES Flexibase

37380050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclopropyl-(2,5-dibromo-3-thienyl)methanamine (R)-cyclopropyl-(2,5-dibromo-3-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	5.16	-42.28	3	1	1	28	312.05	2	↓ MOL2 SDF SMILES Flexibase

37380053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclopropyl-(2,5-dibromo-3-thienyl)methanamine (S)-cyclopropyl-(2,5-dibromo-3-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	5.39	-43.2	3	1	1	28	312.05	2	↓ MOL2 SDF SMILES Flexibase

37380201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dibromo-3-thienyl)-[(1S,2R)-2-methylcyclopropyl]methanamine (S)-(2,5-dibromo-3-thienyl)-[(1S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	5.75	-41.05	3	1	1	28	326.077	2	↓ MOL2 SDF SMILES Flexibase

37380204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dibromo-3-thienyl)-[(1S,2S)-2-methylcyclopropyl]methanamine (S)-(2,5-dibromo-3-thienyl)-[(1S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	5.82	-42.96	3	1	1	28	326.077	2	↓ MOL2 SDF SMILES Flexibase

37380207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dibromo-3-thienyl)-[(1R,2R)-2-methylcyclopropyl]methanamine (S)-(2,5-dibromo-3-thienyl)-[(1R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.06	-44.07	3	1	1	28	326.077	2	↓ MOL2 SDF SMILES Flexibase

37380210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dibromo-3-thienyl)-[(1R,2S)-2-methylcyclopropyl]methanamine (S)-(2,5-dibromo-3-thienyl)-[(1R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.06	-41.44	3	1	1	28	326.077	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17449
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 17449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17449&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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